The Molecular Simulation Group
News
Simon Holtbrügge and Dario De Vecchis will give oral presentations about their work on protein dynamics at the Jahrestagung of the German Biophysical Society in Leipzig this September.
Saumyak Mukherjee gives a talk about the molecular thermodynamics behind liquid-liquid phase separation of proteins at the Bunsen-Tagung in Aachen.
Dario De Vecchis' poster about MD simulations of P-glycoprotein won the 1st prize at the Hünfeld Workshop on Computer Simulation and Theory of Macromolecules in 2024.
CECAM Flagship Workshop on Machine Learning Potentials: From Interfaces to Solution at RUB in August 2024.
Press release about our Nature Communications paper on a tuberculosis bacterial transporter protein.
Press release about our paper in Nature Communications on the molecular driving forces behind the formation of biomolecular condensates of an intrinsically disordered protein domain.
Dario De Vecchis won the Lecture Award at the 9th FEBS Special Meeting ATP-Binding Cassette Proteins: From Multidrug Resistance to Genetic Diseases 2023
Who we are and what we do
We investigate link between structure, dynamics, and function of biomolecules by means of computer simulations. To that end, we develop and apply efficient computational methods to study biomolecular systems at the atomic level, mostly using molecular dynamics (MD) simulations.
We are located at the Center for Theoretical Chemistry at Ruhr University Bochum. Our group actively contributes to the cluster of excellence RESOLV.
The Molecular Simulation group at RUB.